Dataset

TRANS ANETHOL.apt

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES C/C=C/C1=CC=C(OC)C=C1
InChI Key RUVINXPYWBROJD-ONEGZZNKSA-N
Molecular Formula C10H12O
Exact Mass 148.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s250.d1450
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1450
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • 1-methoxy-4-[(E)-prop-1-enyl]benzene
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 298 K

    magnetic field strength : 9.391509674744551 Tesla

    number of scans : 8192 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 180.120377905106

    number of data points : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    C10428 KEGG Ligand
    35616 ChEBI
    CHEMBL452630 ChEMBL
    ANETHOLE rxnorm
    DB15916 DrugBank
    HY-B0900 MedChemExpress
    MCULE-2192618547 Mcule
    TUTZAM CCDC
    DTXSID9020087 EPA CompTox Dashboard
    ZINC000000967630 ZINC
    J61.645A Nikkaji
    J4.026F Nikkaji
    LSM-44647 LINCS
    30001040 NMRShiftDB
    154344 Brenda
    35616 Rhea
    CB3228733 ChemicalBook
    CB0228732 ChemicalBook
    MTBLC35616 Metabolights
    19099 Brenda
    14867360 PubChem: Thomson Pharma
    637563 PubChem
    PD000888 ProbesDrugs
    ANETHOLE clinicaltrials
    SCHEMBL48599 SureChEMBL
    109957-71-3 ACToR
    4180-23-8 ACToR
    104-46-1 ACToR
    Q3JEK5DO4K FDA SRS
    477836 eMolecules
    The data in this table is sourced from UniChem at EBI.